N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine

C19H27F3N2O2S — CID 168907456

IUPACN-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine
SMILESCC#C/C(=C\N=C(/C)C(F)(F)F)CC(C)CN1CCC2(CC1)CS(=O)(=O)C2
InChIInChI=1S/C19H27F3N2O2S/c1-4-5-17(11-23-16(3)19(20,21)22)10-15(2)12-24-8-6-18(7-9-24)13-27(25,26)14-18/h11,15H,6-10,12-14H2,1-3H3/b17-11+,23-16+
InChIKeyKGHWAOJOUPPUJJ-BLXMPMGZSA-N
MW404.50 g/mol
LogP3.45
Rot. Bonds5

About N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine

N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine (PubChem CID 168907456) has the molecular formula C19H27F3N2O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine.

Molecular Properties

Compound NameN-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine
PubChem CID168907456
Molecular FormulaC19H27F3N2O2S
Molecular Weight404.50 g/mol
Exact Mass404.17
IUPAC NameN-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine
SMILESCC#C/C(=C\N=C(/C)C(F)(F)F)CC(C)CN1CCC2(CC1)CS(=O)(=O)C2
InChIInChI=1S/C19H27F3N2O2S/c1-4-5-17(11-23-16(3)19(20,21)22)10-15(2)12-24-8-6-18(7-9-24)13-27(25,26)14-18/h11,15H,6-10,12-14H2,1-3H3/b17-11+,23-16+
InChIKeyKGHWAOJOUPPUJJ-BLXMPMGZSA-N
XLogP3.45
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine?
The IUPAC name of N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine (CID 168907456) is N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine.
What is the SMILES notation for N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine?
The canonical SMILES for N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine is CC#C/C(=C\N=C(/C)C(F)(F)F)CC(C)CN1CCC2(CC1)CS(=O)(=O)C2.
What is the InChIKey of N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine?
The InChIKey is KGHWAOJOUPPUJJ-BLXMPMGZSA-N. The full InChI is InChI=1S/C19H27F3N2O2S/c1-4-5-17(11-23-16(3)19(20,21)22)10-15(2)12-24-8-6-18(7-9-24)13-27(25,26)14-18/h11,15H,6-10,12-14H2,1-3H3/b17-11+,23-16+.
What are the key properties of N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine?
N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine has a molecular weight of 404.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropyl]pent-1-en-3-ynyl]-1,1,1-trifluoropropan-2-imine is sourced from PubChem (CID 168907456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).